2-{[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1,3-thiazole

• ChemBase ID: 342438
• Molecular Formular: C20H17N3OS
• Molecular Mass: 347.43348
• Monoisotopic Mass: 347.10923318
• SMILES: c12c(noc1CCN(C2)Cc1nccs1)c1c2c(ccc1)cccc2
• Canonical SMILES: c1csc(n1)CN1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C20H17N3OS/c1-2-6-15-14(4-1)5-3-7-16(15)20-17-12-23(10-8-18(17)24-22-20)13-19-21-9-11-25-19/h1-7,9,11H,8,10,12-13H2
• InChIKey: ZNAIUFWTCDLKJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1,3-thiazole
• IUPAC Traditional name: 2-{[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1,3-thiazole
• Synonyms: 3-(1-naphthyl)-5-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3560176
• LogD (pH = 7.4): 3.425211
• Log P: 3.489361
• Molar Refractivity: 99.7026 cm^3
• Polarizability: 40.258957 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.62
• LOG S: -3.54
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 3